[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate

C26H24F4N6O3 — CID 10119812

IUPAC[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
SMILESCN(C)/C=N/C(=O)OCc1ccc(N(C(=O)/N=C/N(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C26H24F4N6O3/c1-34(2)14-31-25(37)36(24-19(28)6-5-7-20(24)29)22-11-8-16(13-39-26(38)32-15-35(3)4)23(33-22)18-10-9-17(27)12-21(18)30/h5-12,14-15H,13H2,1-4H3/b31-14+,32-15+
InChIKeyZEGRVOKYYQBMIC-AKNSIARISA-N
MW544.51 g/mol
LogP5.38
Rot. Bonds7

About [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate

[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate (PubChem CID 10119812) has the molecular formula C26H24F4N6O3 and a molecular weight of 544.51 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
PubChem CID10119812
Molecular FormulaC26H24F4N6O3
Molecular Weight544.51 g/mol
Exact Mass544.18
IUPAC Name[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
SMILESCN(C)/C=N/C(=O)OCc1ccc(N(C(=O)/N=C/N(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C26H24F4N6O3/c1-34(2)14-31-25(37)36(24-19(28)6-5-7-20(24)29)22-11-8-16(13-39-26(38)32-15-35(3)4)23(33-22)18-10-9-17(27)12-21(18)30/h5-12,14-15H,13H2,1-4H3/b31-14+,32-15+
InChIKeyZEGRVOKYYQBMIC-AKNSIARISA-N
XLogP5.38
TPSA90.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
US8592410, Comparator 4
CID 59635627
US8592410, Comparator 2
CID 59635702
4-Methoxy-7-methyl-1-phenylpyrido[2,3-d]pyrimidin-2-one
CID 153609053
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl acetate
CID 9802905
1-(2,6-Difluorophenyl)-1-[6-(4-fluoro-2-methylphenyl)-5-(hydroxymethyl)-2-pyridinyl]urea
CID 9843199
2-[[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methoxycarbonylamino]ethyl (2S)-2-amino-3-methylbutanoate
CID 9894446
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl carbamate
CID 9910762
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl N-(2-phosphonooxyethyl)carbamate
CID 10119668
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(aminomethylidene)carbamate
CID 10139513
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(4-fluorophenyl)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
CID 10140124
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 10140408

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The IUPAC name of [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate (CID 10119812) is [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The canonical SMILES for [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate is CN(C)/C=N/C(=O)OCc1ccc(N(C(=O)/N=C/N(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
The InChIKey is ZEGRVOKYYQBMIC-AKNSIARISA-N. The full InChI is InChI=1S/C26H24F4N6O3/c1-34(2)14-31-25(37)36(24-19(28)6-5-7-20(24)29)22-11-8-16(13-39-26(38)32-15-35(3)4)23(33-22)18-10-9-17(27)12-21(18)30/h5-12,14-15H,13H2,1-4H3/b31-14+,32-15+.
What are the key properties of [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate?
[2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate has a molecular weight of 544.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-6-(N-[(E)-dimethylaminomethylidenecarbamoyl]-2,6-difluoroanilino)-3-pyridinyl]methyl (NE)-N-(dimethylaminomethylidene)carbamate is sourced from PubChem (CID 10119812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).